CID 5466311

Nsc684979

Structural Information

Molecular Formula
C14H8N2O3S
SMILES
C1=CC2=C(C=C1O)OC(=O)C(=C2)C3=CSC(=N3)CC#N
InChI
InChI=1S/C14H8N2O3S/c15-4-3-13-16-11(7-20-13)10-5-8-1-2-9(17)6-12(8)19-14(10)18/h1-2,5-7,17H,3H2
InChIKey
IHGHQLNYOLXWNA-UHFFFAOYSA-N
Compound name
2-[4-(7-hydroxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.02557 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.03285 168.1
[M+Na]+ 307.01479 183.0
[M-H]- 283.01829 174.0
[M+NH4]+ 302.05939 182.8
[M+K]+ 322.98873 176.9
[M+H-H2O]+ 267.02283 154.9
[M+HCOO]- 329.02377 183.1
[M+CH3COO]- 343.03942 179.6
[M+Na-2H]- 305.00024 171.0
[M]+ 284.02502 168.9
[M]- 284.02612 168.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.